[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] 2-phenylacetate

C22H22ClN3O5 — CID 56980573

IUPAC[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] 2-phenylacetate
SMILESCC(C)(COC(=O)Cc1ccccc1)C(=O)C(O)(Oc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C22H22ClN3O5/c1-21(2,13-30-19(27)12-16-6-4-3-5-7-16)20(28)22(29,26-15-24-14-25-26)31-18-10-8-17(23)9-11-18/h3-11,14-15,29H,12-13H2,1-2H3
InChIKeyRRHJJOODTCHXNN-UHFFFAOYSA-N
MW443.89 g/mol
LogP2.99
Rot. Bonds9

About [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] 2-phenylacetate

[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] 2-phenylacetate (PubChem CID 56980573) has the molecular formula C22H22ClN3O5 and a molecular weight of 443.89 g/mol. Its IUPAC name is [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] 2-phenylacetate.

Molecular Properties

Compound Name[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] 2-phenylacetate
PubChem CID56980573
Molecular FormulaC22H22ClN3O5
Molecular Weight443.89 g/mol
Exact Mass443.12
IUPAC Name[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] 2-phenylacetate
SMILESCC(C)(COC(=O)Cc1ccccc1)C(=O)C(O)(Oc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C22H22ClN3O5/c1-21(2,13-30-19(27)12-16-6-4-3-5-7-16)20(28)22(29,26-15-24-14-25-26)31-18-10-8-17(23)9-11-18/h3-11,14-15,29H,12-13H2,1-2H3
InChIKeyRRHJJOODTCHXNN-UHFFFAOYSA-N
XLogP2.99
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] 2-phenylacetate with MolForge

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Launch Full Analysis

Related Compounds

[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] hexanoate
CID 57249772
[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] decanoate
CID 57268926
[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] tetradecanoate
CID 57050476
3-phenoxy-3-(1,2,4-triazol-1-yl)butan-2-one
CID 163491531
2-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68910140
2-chloro-2-phenoxy-2-(1,2,4-triazol-1-yl)acetic acid
CID 150740809
[5-acetyloxy-4,8-bis(4-chlorophenoxy)-3,7,8-trihydroxy-4-imidazol-1-yl-2,2,6,6-tetramethyl-8-(1,2,4-triazol-1-yl)octyl] acetate
CID 57055198
[2-[(2-chloroacetyl)amino]-2-methylpropyl] 2-phenylacetate
CID 91568309
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)but-1-en-2-ol
CID 70429381
2-(benzylsulfonylamino)-N-(4-chlorophenyl)-2-methyl-3-[4-(1,2,4-triazol-1-yl)phenoxy]propanamide
CID 66921591
acetyloxymethyl 2-phenylacetate
CID 121486345
5-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)pentan-2-one
CID 13269108

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] 2-phenylacetate?
The IUPAC name of [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] 2-phenylacetate (CID 56980573) is [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] 2-phenylacetate.
What is the SMILES notation for [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] 2-phenylacetate?
The canonical SMILES for [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] 2-phenylacetate is CC(C)(COC(=O)Cc1ccccc1)C(=O)C(O)(Oc1ccc(Cl)cc1)n1cncn1.
What is the InChIKey of [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] 2-phenylacetate?
The InChIKey is RRHJJOODTCHXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5/c1-21(2,13-30-19(27)12-16-6-4-3-5-7-16)20(28)22(29,26-15-24-14-25-26)31-18-10-8-17(23)9-11-18/h3-11,14-15,29H,12-13H2,1-2H3.
What are the key properties of [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] 2-phenylacetate?
[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] 2-phenylacetate has a molecular weight of 443.89 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] 2-phenylacetate is sourced from PubChem (CID 56980573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).